0 B16R0.1188 CCCCCCCCCCCCCS([O-])(=O)=O Amb22733991 [0,0,0,0,0,0|1,0,1]=2 1 B16R0.1188 CCCCCCCCCCCCOP([O-])(O)=O Amb22732799 [0,0,0,0,0,0|1,0,1]=2 2 B16R0.1188 CCCCCCCCCCCCOS(C)(=O)=O Amb22366143 [0,0,0,0,0,0|1,0,0]=1 3 B16R0.1188 CCCCCCCCCCCCOS(O)(=O)=O Amb20663577 [0,0,0,0,0,0|0,0,0]=0 4 B16R0.1188 CCCCCCCCCCCCOS(O)(=O)=O Amb22337025 [0,0,0,0,0,0|0,0,0]=0 5 B16R0.1188 CCCCCCCCCCCCOS(O)(=O)=O Amb22348217 [0,0,0,0,0,0|0,0,0]=0 6 B16R0.1188 CCCCCCCCCCCCOS([O-])(=O)=O Amb19871504 [0,0,0,0,0,0|0,0,1]=1 7 B16R0.1188 CCCCCCCCCCCCOS([O-])(=O)=O Amb22002158 [0,0,0,0,0,0|0,0,1]=1 8 B16R0.1188 CCCCCCCCCCCCOS([O-])(=O)=O Amb22729903 [0,0,0,0,0,0|0,0,1]=1 9 B16R0.1188 CCCCCCCCCCCCOS([O-])(=O)=O Amb22731778 [0,0,0,0,0,0|0,0,1]=1 10 B16R0.1188 CCCCCCCCCCCCOS([O-])(=O)=O Amb22731902 [0,0,0,0,0,0|0,0,1]=1 11 B16R0.1188 CCCCCCCCCCCCOS([O-])(=O)=O Amb22733953 [0,0,0,0,0,0|0,0,1]=1 12 B16R0.1188 CCCCCCCCCCCCSS(=O)(=O)C Amb17613556 [0,0,0,0,0,0|1,1,0]=2 13 B16R0.1188 CCCCCCCCOCCCNS(C)(=O)=O Amb17931688 [0,0,0,0,0,0|3,0,0]=3 14 B16R0.1188 OP(O)(=O)OCCCCCCCCCCCS Amb22352782 [0,0,0,0,0,0|2,0,1]=3 15 B15R0.164 CCCCCCCCCCCCCC(C)=O Amb21962426 [1,0,0,0,0,0|3,0,0]=4 16 B15R0.164 CCCCCCCCCCCCCC([O-])=O Amb22348346 [1,0,0,0,0,0|2,0,1]=4 17 B15R0.164 CCCCCCCCCCCCCC([O-])=O Amb22730152 [1,0,0,0,0,0|2,0,1]=4 18 B15R0.164 CCCCCCCCCCCCC[13C](=O)Cl Amb22367510 [1,0,0,0,0,0|3,0,0]=4 19 B15R0.164 CCCCCCCCCCCCC[13C](O)=O Amb22351789 [1,0,0,0,0,0|2,0,0]=3 20 B15R0.164 CCCCCCCCCCCCNC(=O)C Amb10560436 [1,0,0,0,0,0|3,0,0]=4 21 B15R0.164 CCCCCCCCCCCCOB(O)O Amb22489689 [1,0,0,0,0,0|1,0,1]=3 22 B15R0.164 CCCCCCCCCCCCOC(=O)Cl Amb22002629 [1,0,0,0,0,0|2,0,0]=3 23 B15R0.164 CCCCCCCCCCCCOC([S-])=S Amb22334179 [1,0,0,0,0,0|1,2,0]=4 24 B15R0.164 CCCCCCCCCCCC[13CH2][13C](O)=O Amb22338404 [1,0,0,0,0,0|2,0,0]=3 25 B15R0.164 CCCCCCCCCCNCCC(O)=O Amb20630815 [1,0,0,0,0,0|3,0,0]=4 26 B15R0.164 CCCCCCCCCCNCCC(O)=O Amb22059078 [1,0,0,0,0,0|3,0,0]=4 27 B15R0.164 CCCCCCCCCCSCCC(=O)O Amb1036580 [1,0,0,0,0,0|3,0,0]=4 28 B15R0.164 CCCCCCCCSCCCCC(=O)O Amb1038997 [1,0,0,0,0,0|3,0,0]=4 29 B15R0.164 CNCCCCCCCCCCCC(O)=O Amb22350069 [1,0,0,0,0,0|3,0,0]=4 30 B15R0.164 OCCCCCCCCCCCCC(O)=O Amb21935785 [1,0,0,0,0,0|3,0,0]=4 31 B15R0.164 [13CH3]CCCCCCCCCCCCC(O)=O Amb22367443 [1,0,0,0,0,0|2,0,0]=3 32 B15R0.252 CCCCCCCCCCCCS(=O)(=O)[O-] Amb10807313 [1,0,0,0,0,0|0,0,1]=2 33 B15R0.252 CCCCCCCCCCCOS(O)(=O)=O Amb22731675 [1,0,0,0,0,0|0,0,0]=1 34 B15R0.252 CCCCCCCCCCCOS([O-])(=O)=O Amb22043316 [1,0,0,0,0,0|0,0,1]=2 35 B15R0.252 NCCCCCCCCCCSS(=O)(=O)C Amb17607978 [1,0,0,0,0,0|2,1,0]=4 36 B15R0.252 OP(O)(=O)CCCCCCCCCCCS Amb23437860 [1,0,0,0,0,0|2,0,1]=4 37 B17R0.197 CCCCCCCCCCCCCCP(O)(O)=O Amb22053907 [0,1,0,0,0,0|2,0,1]=4 38 B17R0.197 CCCCCCCCCCCCCCS([O-])(=O)=O Amb22045174 [0,1,0,0,0,0|1,0,1]=3 39 B17R0.197 CCCCCCCCCCCCCOP(O)(O)=O Amb22353159 [0,1,0,0,0,0|1,0,1]=3 40 B17R0.197 NCCCCCCCCCCCCSS(=O)(=O)C Amb17608043 [0,1,0,0,0,0|1,1,0]=3 41 B17R0.197 NCCCCCCCCCCCCSS(=O)(=O)C Amb17608044 [0,1,0,0,0,0|1,1,0]=3 42 B17R0.14367 CCCCCCCCCCCCCS(=O)(=O)OC Amb16205169 [0,1,0,0,0,0|1,0,0]=2 43 B17R0.14367 CCCCCCCCOCCCNS(=O)(=O)CC Amb17743934 [0,1,0,0,0,0|3,0,0]=4 44 B17R1.29209 CCCCCCCCCOC1CCS(=O)(=O)C1 Amb2548705 [0,0,0,1,0,0|3,0,0]=4 45 B17R1.205304 CS(=O)(=O)NCCCCCN1CCCCCC1 Amb16898289 [0,0,0,1,0,0|3,0,0]=4 46 B17R1.264382 CS(=O)(=O)OC1CCCCCCCCCCC1 Amb25662364 [0,0,0,1,0,0|1,0,0]=2 47 B14R0.392 CCCCCCCCCCCCCCO Amb22336309 [2,0,0,0,0,0|2,0,0]=4 48 B14R0.392 CCCCCCCCCCCCN=C=O Amb20671279 [2,0,0,0,0,0|2,0,0]=4 49 B14R0.392 CCCCCCCCCCCCNC=O Amb10560437 [2,0,0,0,0,0|2,0,0]=4 50 B14R0.392 CCCCCCCCCCCCOC=C Amb22168063 [2,0,0,0,0,0|2,0,0]=4 51 B14R0.394 CCCCCCCCCCCCB(O)O Amb13890365 [2,0,0,0,0,0|1,0,1]=4 52 B14R0.394 CCCCCCCCCCCCC(=O)Cl Amb22353030 [2,0,0,0,0,0|2,0,0]=4 53 B14R0.394 CCCCCCCCCCCCC(C)=O Amb22730728 [2,0,0,0,0,0|2,0,0]=4 54 B14R0.394 CCCCCCCCCCCCC(N)=O Amb22359815 [2,0,0,0,0,0|2,0,0]=4 55 B14R0.394 CCCCCCCCCCCCS(C)=O Amb22337517 [2,0,0,0,0,0|1,0,1]=4 56 B14R0.394 OC(=O)CCCCCCCCCCCS Amb22350627 [2,0,0,0,0,0|2,0,0]=4 57 B14R0.88 CCCCCCCCCCCP(O)(O)=O Amb22388785 [2,0,0,0,0,0|1,0,1]=4 58 B14R0.88 CCCCCCCCCCCS([O-])(=O)=O Amb22052665 [2,0,0,0,0,0|0,0,1]=3 59 B14R0.88 CCCCCCCCCCOS(=O)(=O)[O-] Amb10789214 [2,0,0,0,0,0|0,0,1]=3 60 B14R0.88 CCCCCCCCCCSS(=O)(=O)C Amb17611641 [2,0,0,0,0,0|1,1,0]=4 61 B16R0.41 CCCC(CCCCCCCCCC(=O)O)O Amb17615620 [1,1,0,0,0,0|2,0,0]=4 62 B16R0.114 CCCCCCCC(CCCCCC(=O)O)O Amb17615619 [1,1,0,0,0,0|2,0,0]=4 63 B16R0.165 CCC(C)CCCCCCCCCCC(O)=O Amb21928883 [1,1,0,0,0,0|2,0,0]=4 64 B16R0.221 CCCCCCCCCCCCCC(=O)OO Amb22730443 [1,1,0,0,0,0|2,0,0]=4 65 B16R0.221 CCCCCCCCCCCCOC(=O)C=C Amb17934077 [1,1,0,0,0,0|2,0,0]=4 66 B16R0.221 CCCCCCCCCCCCOC(=O)CN Amb21520298 [1,1,0,0,0,0|2,0,0]=4 67 B16R0.224 CCCCCCCCCCCCC(Br)C(O)=O Amb17939323 [1,1,0,0,0,0|2,0,0]=4 68 B16R0.274 CCCCCCCCCCCCCOC(C)=O Amb22352318 [1,1,0,0,0,0|2,0,0]=4 69 B16R0.274 CCCCCCCCCCCCSCC(=O)O Amb1085920 [1,1,0,0,0,0|1,1,0]=4 70 B16R0.274 CCCCCCCCCCNCCCC(O)=O Amb20622364 [1,1,0,0,0,0|2,0,0]=4 71 B16R0.274 CCCCCCCCCCNCCCC(O)=O Amb22059079 [1,1,0,0,0,0|2,0,0]=4 72 B16R0.274 OCCCCCCCCCCCCCC(O)=O Amb22489916 [1,1,0,0,0,0|2,0,0]=4 73 B16R0.302 CCCCCCCCCCCC(O)CC(O)=O Amb21520287 [1,1,0,0,0,0|2,0,0]=4 74 B16R0.302 CCCCCCCCCCC[C@H](CC(=O)O)O Amb17615623 [1,1,0,0,0,0|2,0,0]=4 75 B16R0.1820 CCCCCCCCC(CCCCC(=O)O)C Amb17617814 [1,1,0,0,0,0|2,0,0]=4 76 B16R0.3288 CC(C)CCCCCCCCCCCC(O)=O Amb21928884 [1,1,0,0,0,0|2,0,0]=4 77 B16R0.120 CCCCCCCC(C)NCCCS(N)(=O)=O Amb23941352 [1,1,0,0,0,0|2,0,0]=4 78 B18R0.182 CCCCCCCCCCCCCCCS([O-])(=O)=O Amb22734042 [0,2,0,0,0,0|1,0,1]=4 79 B18R0.182 CCCCCCCCCCCCCCOS(C)(=O)=O Amb22366144 [0,2,0,0,0,0|1,0,0]=3 80 B18R0.182 CCCCCCCCCCCCCCOS(O)(=O)=O Amb22351915 [0,2,0,0,0,0|0,0,0]=2 81 B18R0.182 CCCCCCCCCCCCNCCS(=O)(=O)[O-] Amb15772271 [0,2,0,0,0,0|1,0,1]=4 82 B16R1.27 CCCCCCCCCC1CCCC(=O)O1 Amb10807863 [1,0,0,1,0,0|2,0,0]=4 83 B16R1.642 CCCCCCCCCCC1COC(=O)N1 Amb19895003 [1,0,0,1,0,0|2,0,0]=4 84 B16R1.20337 CCCCCCCCCCC1CC1C(=O)O Amb1865547 [1,0,0,1,0,0|2,0,0]=4 85 B16R1.1345 CCC1CCCCCN1CCCS(C)(=O)=O Amb22129168 [1,0,0,1,0,0|2,0,0]=4 86 B16R1.8819 CC1CCCCC1NCCCCS(C)(=O)=O Amb24272371 [1,0,0,1,0,0|2,0,0]=4 87 B16R1.17464 CCCCCCN1CCCC1CS(N)(=O)=O Amb19337575 [1,0,0,1,0,0|2,0,0]=4 88 B16R1.17548 CCCCCCCCOC1CCS(=O)(=O)C1 Amb2548679 [1,0,0,1,0,0|2,0,0]=4 89 B18R1.119161 CCCCCCCCC1(O)CCCC1S(C)(=O)=O Amb23998138 [0,1,0,1,0,0|2,0,0]=4